N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine

C14H18Br2N4O — CID 106464593

IUPACN-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1OC)c1c(Br)nnn1C
InChIInChI=1S/C14H18Br2N4O/c1-4-7-17-12(13-14(16)18-19-20(13)2)10-6-5-9(15)8-11(10)21-3/h5-6,8,12,17H,4,7H2,1-3H3
InChIKeyVVURCRZKQLNSGQ-UHFFFAOYSA-N
MW418.13 g/mol
LogP3.44
Rot. Bonds6

About N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine

N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 106464593) has the molecular formula C14H18Br2N4O and a molecular weight of 418.13 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID106464593
Molecular FormulaC14H18Br2N4O
Molecular Weight418.13 g/mol
Exact Mass415.98
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1OC)c1c(Br)nnn1C
InChIInChI=1S/C14H18Br2N4O/c1-4-7-17-12(13-14(16)18-19-20(13)2)10-6-5-9(15)8-11(10)21-3/h5-6,8,12,17H,4,7H2,1-3H3
InChIKeyVVURCRZKQLNSGQ-UHFFFAOYSA-N
XLogP3.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 106465091
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
[(5-bromo-3-methyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methyl]hydrazine
CID 106793911
N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 115368935
N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 106465154
N-[(5-bromo-2-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792512
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine (CID 106464593) is N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1OC)c1c(Br)nnn1C.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is VVURCRZKQLNSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N4O/c1-4-7-17-12(13-14(16)18-19-20(13)2)10-6-5-9(15)8-11(10)21-3/h5-6,8,12,17H,4,7H2,1-3H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 418.13 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106464593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).